4-[7-[[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;methane;4-[7-[(5-methyl-1H-pyrazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

C165H165N15O28S — CID 158595381

About 4-[7-[[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;methane;4-[7-[(5-methyl-1H-pyrazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[7-[[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;methane;4-[7-[(5-methyl-1H-pyrazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 158595381) has the molecular formula C165H165N15O28S and a molecular weight of 2838.28 g/mol. Its IUPAC name is 4-[7-[[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;methane;4-[7-[(5-methyl-1H-pyrazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[7-[[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;methane;4-[7-[(5-methyl-1H-pyrazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 158595381
• Molecular Formula: C165H165N15O28S
• Molecular Weight: 2838.28 g/mol
• Exact Mass: 2836.17
• IUPAC Name: 4-[7-[[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;methane;4-[7-[(5-methyl-1H-pyrazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: C.Cc1cc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)n[nH]1.O=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCSCC5)cc4)c3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCOc6ccccc65)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCOc6ccccc6C5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCc6ccccc6C5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4cn5cc(CN6CCOCC6)ccc5n4)cccc3C2=O)C(=O)C1
• InChI: InChI=1S/C31H30N2O5.C31H30N2O4.C30H28N2O5.C27H28N4O5.C26H26N2O5S.C19H19N3O4.CH4/c34-24-12-13-27(28(35)16-24)33-19-26-25(31(33)36)5-3-7-30(26)38-20-22-10-8-21(9-11-22)17-32-14-15-37-29-6-2-1-4-23(29)18-32;34-25-12-13-28(29(35)16-25)33-19-27-26(31(33)36)6-3-7-30(27)37-20-22-10-8-21(9-11-22)17-32-15-14-23-4-1-2-5-24(23)18-32;33-22-12-13-25(27(34)16-22)32-18-24-23(30(32)35)4-3-7-28(24)37-19-21-10-8-20(9-11-21)17-31-14-15-36-29-6-2-1-5-26(29)31;32-20-5-6-23(24(33)12-20)31-16-22-21(27(31)34)2-1-3-25(22)36-17-19-15-30-14-18(4-7-26(30)28-19)13-29-8-10-35-11-9-29;29-19-8-9-21(22(30)14-19)28-25(31)20-2-1-3-23(24(20)26(28)32)33-16-18-6-4-17(5-7-18)15-27-10-12-34-13-11-27;1-11-7-12(21-20-11)10-26-18-4-2-3-14-15(18)9-22(19(14)25)16-6-5-13(23)8-17(16)24;/h1-11,27H,12-20H2;1-11,28H,12-20H2;1-11,25H,12-19H2;1-4,7,14-15,23H,5-6,8-13,16-17H2;1-7,21H,8-16H2;2-4,7,16H,5-6,8-10H2,1H3,(H,20,21);1H4
• InChIKey: HUYQJNQBEANEMB-UHFFFAOYSA-N
• XLogP: 21.16
• TPSA: 489.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 37
• Rotatable Bonds: 34
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2838.28
LogP ≤ 5	21.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;methane;4-[7-[(5-methyl-1H-pyrazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of 4-[7-[[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;methane;4-[7-[(5-methyl-1H-pyrazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 158595381) is 4-[7-[[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;methane;4-[7-[(5-methyl-1H-pyrazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

What is the SMILES notation for 4-[7-[[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;methane;4-[7-[(5-methyl-1H-pyrazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The canonical SMILES for 4-[7-[[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;methane;4-[7-[(5-methyl-1H-pyrazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is C.Cc1cc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)n[nH]1.O=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCSCC5)cc4)c3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCOc6ccccc65)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCOc6ccccc6C5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCc6ccccc6C5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4cn5cc(CN6CCOCC6)ccc5n4)cccc3C2=O)C(=O)C1.

What is the InChIKey of 4-[7-[[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;methane;4-[7-[(5-methyl-1H-pyrazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The InChIKey is HUYQJNQBEANEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5.C31H30N2O4.C30H28N2O5.C27H28N4O5.C26H26N2O5S.C19H19N3O4.CH4/c34-24-12-13-27(28(35)16-24)33-19-26-25(31(33)36)5-3-7-30(26)38-20-22-10-8-21(9-11-22)17-32-14-15-37-29-6-2-1-4-23(29)18-32;34-25-12-13-28(29(35)16-25)33-19-27-26(31(33)36)6-3-7-30(27)37-20-22-10-8-21(9-11-22)17-32-15-14-23-4-1-2-5-24(23)18-32;33-22-12-13-25(27(34)16-22)32-18-24-23(30(32)35)4-3-7-28(24)37-19-21-10-8-20(9-11-21)17-31-14-15-36-29-6-2-1-5-26(29)31;32-20-5-6-23(24(33)12-20)31-16-22-21(27(31)34)2-1-3-25(22)36-17-19-15-30-14-18(4-7-26(30)28-19)13-29-8-10-35-11-9-29;29-19-8-9-21(22(30)14-19)28-25(31)20-2-1-3-23(24(20)26(28)32)33-16-18-6-4-17(5-7-18)15-27-10-12-34-13-11-27;1-11-7-12(21-20-11)10-26-18-4-2-3-14-15(18)9-22(19(14)25)16-6-5-13(23)8-17(16)24;/h1-11,27H,12-20H2;1-11,28H,12-20H2;1-11,25H,12-19H2;1-4,7,14-15,23H,5-6,8-13,16-17H2;1-7,21H,8-16H2;2-4,7,16H,5-6,8-10H2,1H3,(H,20,21);1H4.

What are the key properties of 4-[7-[[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;methane;4-[7-[(5-methyl-1H-pyrazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

4-[7-[[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;methane;4-[7-[(5-methyl-1H-pyrazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 2838.28 g/mol, XLogP of 21.16, 34 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;methane;4-[7-[(5-methyl-1H-pyrazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 158595381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).